[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate

C8H10O7S — CID 22833570

IUPAC[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C(O)CO)cc1O
InChIInChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)
InChIKeyMFYFKAXYRXODPL-UHFFFAOYSA-N
MW250.23 g/mol
LogP-0.40
Rot. Bonds4

About [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate

[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate (PubChem CID 22833570) has the molecular formula C8H10O7S and a molecular weight of 250.23 g/mol. Its IUPAC name is [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
PubChem CID22833570
Molecular FormulaC8H10O7S
Molecular Weight250.23 g/mol
Exact Mass250.01
IUPAC Name[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(C(O)CO)cc1O
InChIInChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)
InChIKeyMFYFKAXYRXODPL-UHFFFAOYSA-N
XLogP-0.40
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
(2-hydroxy-4-methylphenyl) hydrogen sulfate
CID 54104170
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
CID 131846565
1-(3-ethyl-4-methoxyphenyl)ethane-1,2-diol
CID 82281977
[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate
CID 87271391
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate (CID 22833570) is [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate is O=S(=O)(O)Oc1ccc(C(O)CO)cc1O.
What is the InChIKey of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate?
The InChIKey is MFYFKAXYRXODPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14).
What are the key properties of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate?
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate has a molecular weight of 250.23 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 22833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).